NP-MRD: Showing NP-Card for 14-(hydroxymethyl)-3-(3-{[5-(hydroxymethyl)-1,4-dimethyl-2,5-bis(methylsulfanyl)-3,6-dioxopiperazin-2-yl]methyl}indol-1-yl)-18-methyl-15,16-dithia-10,12,18-triazapentacyclo[12.2.2.0¹,¹².0³,¹¹.0⁴,⁹]octadeca-4,6,8-triene-13,17-dione (NP0314397)

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Record Information

Version

2.0

Created at

2022-09-11 12:28:37 UTC

Updated at

2022-09-11 12:28:37 UTC

NP-MRD ID

NP0314397

Secondary Accession Numbers

None

Natural Product Identification

Common Name

14-(hydroxymethyl)-3-(3-{[5-(hydroxymethyl)-1,4-dimethyl-2,5-bis(methylsulfanyl)-3,6-dioxopiperazin-2-yl]methyl}indol-1-yl)-18-methyl-15,16-dithia-10,12,18-triazapentacyclo[12.2.2.0¹,¹².0³,¹¹.0⁴,⁹]octadeca-4,6,8-triene-13,17-dione

Description

14-(Hydroxymethyl)-3-(3-{[5-(hydroxymethyl)-1,4-dimethyl-2,5-bis(methylsulfanyl)-3,6-dioxopiperazin-2-yl]methyl}-1H-indol-1-yl)-18-methyl-15,16-dithia-10,12,18-triazapentacyclo[12.2.2.0¹,¹².0³,¹¹.0⁴,⁹]Octadeca-4,6,8-triene-13,17-dione belongs to the class of organic compounds known as pyrroloindoles. Pyrroloindoles are compounds containing a pyrroloindole moiety, which is a tricyclic heterocycle which consists of a pyrrole ring fused to an indole. Pyrrole is 5-membered ring consisting of four carbon atoms and one nitrogen atom. Indole is a bicyclic compound consisting of a six-membered benzene ring fused to a five-membered nitrogen-containing pyrrole ring. 14-(hydroxymethyl)-3-(3-{[5-(hydroxymethyl)-1,4-dimethyl-2,5-bis(methylsulfanyl)-3,6-dioxopiperazin-2-yl]methyl}indol-1-yl)-18-methyl-15,16-dithia-10,12,18-triazapentacyclo[12.2.2.0¹,¹².0³,¹¹.0⁴,⁹]octadeca-4,6,8-triene-13,17-dione is found in Chaetomium cochliodes. 14-(Hydroxymethyl)-3-(3-{[5-(hydroxymethyl)-1,4-dimethyl-2,5-bis(methylsulfanyl)-3,6-dioxopiperazin-2-yl]methyl}-1H-indol-1-yl)-18-methyl-15,16-dithia-10,12,18-triazapentacyclo[12.2.2.0¹,¹².0³,¹¹.0⁴,⁹]Octadeca-4,6,8-triene-13,17-dione is a moderately basic compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004161515252D          

 49 56  0  0  0  0            999 V2000
    7.9113   -4.6570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.9772   -2.8212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

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 30 70  1  0
 31 71  1  0
 32 72  1  0
 45 80  1  0
 45 81  1  0
 45 82  1  0
  9 56  1  0
  9 57  1  0
  9 58  1  0
M  END


  Mrv1533004161515252D          

 49 56  0  0  0  0            999 V2000
    7.9113   -4.6570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6571   -3.8722    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.8503   -3.6998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8207   -4.5243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5199   -4.9622    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1601   -2.9352    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9772   -2.8212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6529   -2.2846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9627   -1.5200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8358   -2.3986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8654   -1.5741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1662   -1.1363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1095   -0.3132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3092   -0.1128    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8713   -0.8120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0587   -0.9545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7757   -1.7294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3054   -2.3620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1180   -2.2195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4009   -1.4445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0009    0.6524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3310    0.1355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5386    0.4466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8688    0.7827    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.9253    1.5279    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2772    1.9031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7301    2.5206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9914    3.3031    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0267    1.0386    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2152    0.8902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5807    0.3007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2686   -0.4630    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2122    2.0551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5093    2.8248    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7939    1.3250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6623    1.4047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2732    1.9592    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9893    1.5495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7729    1.8076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3882    1.2580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2199    0.4503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4363    0.1923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8210    0.7419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0290   -2.2263    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.4763   -2.8388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5260   -3.1632    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7089   -3.2772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0332   -3.8138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7234   -4.5785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  3  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 12 20  1  0  0  0  0
 15 20  1  0  0  0  0
 14 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 26 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 23 31  1  0  0  0  0
 31 32  2  0  0  0  0
 26 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 23 35  1  0  0  0  0
 35 36  1  0  0  0  0
 21 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 21 43  1  0  0  0  0
 38 43  1  0  0  0  0
 10 44  1  0  0  0  0
 44 45  1  0  0  0  0
 10 46  1  0  0  0  0
 46 47  1  0  0  0  0
 46 48  1  0  0  0  0
  3 48  1  0  0  0  0
 48 49  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0314397

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CSC1(CO)N(C)C(=O)C(CC2=CN(C3=CC=CC=C23)C23CC45SSC(CO)(N(C)C4=O)C(=O)N5C2NC2=CC=CC=C32)(SC)N(C)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C33H36N6O6S4/c1-35-27(44)32(17-40,47-5)36(2)25(42)30(35,46-4)14-19-15-38(23-13-9-6-10-20(19)23)29-16-31-26(43)37(3)33(18-41,49-48-31)28(45)39(31)24(29)34-22-12-8-7-11-21(22)29/h6-13,15,24,34,40-41H,14,16-18H2,1-5H3

> <INCHI_KEY>
DNXUJPNYOCDWFN-UHFFFAOYSA-N

> <FORMULA>
C33H36N6O6S4

> <MOLECULAR_WEIGHT>
740.93

> <EXACT_MASS>
740.157917599

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
85

> <JCHEM_AVERAGE_POLARIZABILITY>
74.13690973623798

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
14-(hydroxymethyl)-3-(3-{[5-(hydroxymethyl)-1,4-dimethyl-2,5-bis(methylsulfanyl)-3,6-dioxopiperazin-2-yl]methyl}-1H-indol-1-yl)-18-methyl-15,16-dithia-10,12,18-triazapentacyclo[12.2.2.0¹,¹².0³,¹¹.0⁴,⁹]octadeca-4,6,8-triene-13,17-dione

> <ALOGPS_LOGP>
2.42

> <JCHEM_LOGP>
4.254587190666669

> <ALOGPS_LOGS>
-3.51

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.836358889663138

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.75192132700276

> <JCHEM_PKA_STRONGEST_BASIC>
1.033942402543539

> <JCHEM_POLAR_SURFACE_AREA>
138.65999999999997

> <JCHEM_REFRACTIVITY>
193.65980000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.31e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
14-(hydroxymethyl)-3-(3-{[5-(hydroxymethyl)-1,4-dimethyl-2,5-bis(methylsulfanyl)-3,6-dioxopiperazin-2-yl]methyl}indol-1-yl)-18-methyl-15,16-dithia-10,12,18-triazapentacyclo[12.2.2.0¹,¹².0³,¹¹.0⁴,⁹]octadeca-4,6,8-triene-13,17-dione

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 16-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   16-APR-15         0                                  
HETATM    1  C   UNK     0      14.768  -8.693   0.000  0.00  0.00           C+0
HETATM    2  S   UNK     0      14.293  -7.228   0.000  0.00  0.00           S+0
HETATM    3  C   UNK     0      12.787  -6.906   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      12.732  -8.445   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      14.037  -9.263   0.000  0.00  0.00           O+0
HETATM    6  N   UNK     0      13.366  -5.479   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0      14.891  -5.266   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      12.419  -4.265   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      12.997  -2.837   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      10.893  -4.477   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      10.949  -2.938   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       9.644  -2.121   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       9.538  -0.585   0.000  0.00  0.00           C+0
HETATM   14  N   UNK     0       8.044  -0.211   0.000  0.00  0.00           N+0
HETATM   15  C   UNK     0       7.226  -1.516   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.710  -1.782   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.181  -3.228   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.170  -4.409   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       7.687  -4.143   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       8.215  -2.696   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       7.468   1.218   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.218   0.253   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.739   0.834   0.000  0.00  0.00           C+0
HETATM   24  S   UNK     0       3.488   1.461   0.000  0.00  0.00           S+0
HETATM   25  S   UNK     0       3.594   2.852   0.000  0.00  0.00           S+0
HETATM   26  C   UNK     0       2.384   3.552   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       1.363   4.705   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       1.851   6.166   0.000  0.00  0.00           O+0
HETATM   29  N   UNK     0       1.917   1.939   0.000  0.00  0.00           N+0
HETATM   30  C   UNK     0       0.402   1.662   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       2.951   0.561   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       2.368  -0.864   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       4.129   3.836   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       4.684   5.273   0.000  0.00  0.00           O+0
HETATM   35  N   UNK     0       5.215   2.473   0.000  0.00  0.00           N+0
HETATM   36  C   UNK     0       6.836   2.622   0.000  0.00  0.00           C+0
HETATM   37  N   UNK     0       7.977   3.657   0.000  0.00  0.00           N+0
HETATM   38  C   UNK     0       9.313   2.892   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      10.776   3.374   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      11.925   2.348   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      11.610   0.841   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      10.148   0.359   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       8.999   1.385   0.000  0.00  0.00           C+0
HETATM   44  S   UNK     0       9.387  -4.156   0.000  0.00  0.00           S+0
HETATM   45  C   UNK     0       8.356  -5.299   0.000  0.00  0.00           C+0
HETATM   46  N   UNK     0      10.315  -5.905   0.000  0.00  0.00           N+0
HETATM   47  C   UNK     0       8.790  -6.117   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      11.262  -7.119   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0      10.684  -8.546   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    6   48                                             
CONECT    4    3    5                                                       
CONECT    5    4                                                            
CONECT    6    3    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   44   46                                             
CONECT   11   10   12                                                       
CONECT   12   11   13   20                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   21                                                  
CONECT   15   14   16   20                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   12   15                                                  
CONECT   21   14   22   36   43                                             
CONECT   22   21   23                                                       
CONECT   23   22   24   31   35                                             
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   29   33                                             
CONECT   27   26   28                                                       
CONECT   28   27                                                            
CONECT   29   26   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   23   32                                                  
CONECT   32   31                                                            
CONECT   33   26   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   23   36                                                  
CONECT   36   35   21   37                                                  
CONECT   37   36   38                                                       
CONECT   38   37   39   43                                                  
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   21   38                                                  
CONECT   44   10   45                                                       
CONECT   45   44                                                            
CONECT   46   10   47   48                                                  
CONECT   47   46                                                            
CONECT   48   46    3   49                                                  
CONECT   49   48                                                            
MASTER        0    0    0    0    0    0    0    0   49    0  112    0
END

View in JSmol

Synonyms

Value	Source
14-(Hydroxymethyl)-3-(3-{[5-(hydroxymethyl)-1,4-dimethyl-2,5-bis(methylsulphanyl)-3,6-dioxopiperazin-2-yl]methyl}-1H-indol-1-yl)-18-methyl-15,16-dithia-10,12,18-triazapentacyclo[12.2.2.0,.0,.0,]octadeca-4,6,8-triene-13,17-dione	Generator
14-(Hydroxymethyl)-3-(3-{[5-(hydroxymethyl)-1,4-dimethyl-2,5-bis(methylsulphanyl)-3,6-dioxopiperazin-2-yl]methyl}-1H-indol-1-yl)-18-methyl-15,16-dithia-10,12,18-triazapentacyclo[12.2.2.0¹,¹².0³,¹¹.0⁴,⁹]octadeca-4,6,8-triene-13,17-dione	Generator

Chemical Formula

C₃₃H₃₆N₆O₆S₄

Average Mass

740.9300 Da

Monoisotopic Mass

740.15792 Da

IUPAC Name

14-(hydroxymethyl)-3-(3-{[5-(hydroxymethyl)-1,4-dimethyl-2,5-bis(methylsulfanyl)-3,6-dioxopiperazin-2-yl]methyl}-1H-indol-1-yl)-18-methyl-15,16-dithia-10,12,18-triazapentacyclo[12.2.2.0¹,¹².0³,¹¹.0⁴,⁹]octadeca-4,6,8-triene-13,17-dione

Traditional Name

CAS Registry Number

Not Available

SMILES

CSC1(CO)N(C)C(=O)C(CC2=CN(C3=CC=CC=C23)C23CC45SSC(CO)(N(C)C4=O)C(=O)N5C2NC2=CC=CC=C32)(SC)N(C)C1=O

InChI Identifier

InChI=1S/C33H36N6O6S4/c1-35-27(44)32(17-40,47-5)36(2)25(42)30(35,46-4)14-19-15-38(23-13-9-6-10-20(19)23)29-16-31-26(43)37(3)33(18-41,49-48-31)28(45)39(31)24(29)34-22-12-8-7-11-21(22)29/h6-13,15,24,34,40-41H,14,16-18H2,1-5H3

InChI Key

DNXUJPNYOCDWFN-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Chaetomium cochliodes	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as pyrroloindoles. Pyrroloindoles are compounds containing a pyrroloindole moiety, which is a tricyclic heterocycle which consists of a pyrrole ring fused to an indole. Pyrrole is 5-membered ring consisting of four carbon atoms and one nitrogen atom. Indole is a bicyclic compound consisting of a six-membered benzene ring fused to a five-membered nitrogen-containing pyrrole ring.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Indoles and derivatives

Sub Class

Pyrroloindoles

Direct Parent

Pyrroloindoles

Alternative Parents

Substituents

Pyrroloindole
Alpha-amino acid or derivatives
Epipolythiodioxopiperazine
3-alkylindole
N-alkylindole
Indole
Dihydroindole
Thiodioxopiperazine
Dioxopiperazine
2,5-dioxopiperazine
N-methylpiperazine
N-alkylpiperazine
1,4-diazinane
Piperazine
Substituted pyrrole
Benzenoid
Dithiazinane
Tertiary carboxylic acid amide
Pyrrolidine
Pyrrole
Heteroaromatic compound
Carboxamide group
Lactam
Organic disulfide
Sulfenyl compound
Hemithioaminal
Thioether
Carboxylic acid derivative
Dialkylthioether
Azacycle
Organic nitrogen compound
Alcohol
Organic oxygen compound
Carbonyl group
Hydrocarbon derivative
Amine
Organic oxide
Organonitrogen compound
Organooxygen compound
Organosulfur compound
Primary alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	2.42	ALOGPS
logP	4.25	ChemAxon
logS	-3.5	ALOGPS
pKa (Strongest Acidic)	13.75	ChemAxon
pKa (Strongest Basic)	1.03	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	138.66 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	193.66 m³·mol⁻¹	ChemAxon
Polarizability	74.14 Å³	ChemAxon
Number of Rings	8	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

75069341

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 14-(hydroxymethyl)-3-(3-{[5-(hydroxymethyl)-1,4-dimethyl-2,5-bis(methylsulfanyl)-3,6-dioxopiperazin-2-yl]methyl}indol-1-yl)-18-methyl-15,16-dithia-10,12,18-triazapentacyclo[12.2.2.0¹,¹².0³,¹¹.0⁴,⁹]octadeca-4,6,8-triene-13,17-dione (NP0314397)

MOL for NP0314397 (14-(hydroxymethyl)-3-(3-{[5-(hydroxymethyl)-1,4-dimethyl-2,5-bis(methylsulfanyl)-3,6-dioxopiperazin-2-yl]methyl}indol-1-yl)-18-methyl-15,16-dithia-10,12,18-triazapentacyclo[12.2.2.0¹,¹².0³,¹¹.0⁴,⁹]octadeca-4,6,8-triene-13,17-dione)

3D MOL for NP0314397 (14-(hydroxymethyl)-3-(3-{[5-(hydroxymethyl)-1,4-dimethyl-2,5-bis(methylsulfanyl)-3,6-dioxopiperazin-2-yl]methyl}indol-1-yl)-18-methyl-15,16-dithia-10,12,18-triazapentacyclo[12.2.2.0¹,¹².0³,¹¹.0⁴,⁹]octadeca-4,6,8-triene-13,17-dione)

3D SDF for NP0314397 (14-(hydroxymethyl)-3-(3-{[5-(hydroxymethyl)-1,4-dimethyl-2,5-bis(methylsulfanyl)-3,6-dioxopiperazin-2-yl]methyl}indol-1-yl)-18-methyl-15,16-dithia-10,12,18-triazapentacyclo[12.2.2.0¹,¹².0³,¹¹.0⁴,⁹]octadeca-4,6,8-triene-13,17-dione)

3D-SDF for NP0314397 (14-(hydroxymethyl)-3-(3-{[5-(hydroxymethyl)-1,4-dimethyl-2,5-bis(methylsulfanyl)-3,6-dioxopiperazin-2-yl]methyl}indol-1-yl)-18-methyl-15,16-dithia-10,12,18-triazapentacyclo[12.2.2.0¹,¹².0³,¹¹.0⁴,⁹]octadeca-4,6,8-triene-13,17-dione)

PDB for NP0314397 (14-(hydroxymethyl)-3-(3-{[5-(hydroxymethyl)-1,4-dimethyl-2,5-bis(methylsulfanyl)-3,6-dioxopiperazin-2-yl]methyl}indol-1-yl)-18-methyl-15,16-dithia-10,12,18-triazapentacyclo[12.2.2.0¹,¹².0³,¹¹.0⁴,⁹]octadeca-4,6,8-triene-13,17-dione)

3D PDB for NP0314397 (14-(hydroxymethyl)-3-(3-{[5-(hydroxymethyl)-1,4-dimethyl-2,5-bis(methylsulfanyl)-3,6-dioxopiperazin-2-yl]methyl}indol-1-yl)-18-methyl-15,16-dithia-10,12,18-triazapentacyclo[12.2.2.0¹,¹².0³,¹¹.0⁴,⁹]octadeca-4,6,8-triene-13,17-dione)

SMILES for NP0314397 (14-(hydroxymethyl)-3-(3-{[5-(hydroxymethyl)-1,4-dimethyl-2,5-bis(methylsulfanyl)-3,6-dioxopiperazin-2-yl]methyl}indol-1-yl)-18-methyl-15,16-dithia-10,12,18-triazapentacyclo[12.2.2.0¹,¹².0³,¹¹.0⁴,⁹]octadeca-4,6,8-triene-13,17-dione)

INCHI for NP0314397 (14-(hydroxymethyl)-3-(3-{[5-(hydroxymethyl)-1,4-dimethyl-2,5-bis(methylsulfanyl)-3,6-dioxopiperazin-2-yl]methyl}indol-1-yl)-18-methyl-15,16-dithia-10,12,18-triazapentacyclo[12.2.2.0¹,¹².0³,¹¹.0⁴,⁹]octadeca-4,6,8-triene-13,17-dione)

Structure for NP0314397 (14-(hydroxymethyl)-3-(3-{[5-(hydroxymethyl)-1,4-dimethyl-2,5-bis(methylsulfanyl)-3,6-dioxopiperazin-2-yl]methyl}indol-1-yl)-18-methyl-15,16-dithia-10,12,18-triazapentacyclo[12.2.2.0¹,¹².0³,¹¹.0⁴,⁹]octadeca-4,6,8-triene-13,17-dione)

3D Structure for NP0314397 (14-(hydroxymethyl)-3-(3-{[5-(hydroxymethyl)-1,4-dimethyl-2,5-bis(methylsulfanyl)-3,6-dioxopiperazin-2-yl]methyl}indol-1-yl)-18-methyl-15,16-dithia-10,12,18-triazapentacyclo[12.2.2.0¹,¹².0³,¹¹.0⁴,⁹]octadeca-4,6,8-triene-13,17-dione)